Ab-initio Hartee-Fock and Density functional theory calculations of 2-Chloro-6-methoxy-3-nitropyridine

Bandana Sharma, Munish K Yadav

Abstract

In the present work, theoretical vibrational spectra of 2-chloro-6-methoxy-3nitro pyridine (2, 6, 3-CMNP) were studied. The structural parameters and spectroscopic data of the molecule in the ground state were calculated by using ab-initio Hartree-Fock and Density Functional method (B3LYP) with 6-31+G(d, p) as the basis set. Scaled frequencies along with the IR, Raman intensities are presented here. Theoretical thermodynamic parameters are also tabulated. Vibrational assignments have been done by using Chemcraft and the 3D GAUSSVIEW visualization program.